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Unique SMILES generation and Hashcode calculation

This release contains an improved tie resolving functionality for the Morgan algorithm. This unique/canonical renumbering algorithm enables the hashcode calculation for molecules (actual without E/Z isomerism and S/R chirality). The unique/canonical SMILES generator supports E/Z isomerism and S/R chirality.

Posted by Joerg Kurt Wegner 2003-03-04

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